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Information card for entry 4515711
Preview
| Coordinates | 4515711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H38 N2 O2 S2 |
|---|---|
| Calculated formula | C32 H38 N2 O2 S2 |
| SMILES | s1c(/C=C(C(=O)NC(C)(C)C)/C)cc2c1cccc2.s1c(cc2c1cccc2)/C=C(C(=O)NC(C)(C)C)/C |
| Title of publication | Iridium-Catalyzed Oxidative Heteroarylation of Arenes and Alkenes: Overcoming the Restriction to Specific Substrates |
| Authors of publication | Tan, Guangying; You, Qiulin; You, Jingsong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 8709 |
| a | 12.5365 ± 0.0003 Å |
| b | 14.4554 ± 0.0004 Å |
| c | 17.4788 ± 0.0004 Å |
| α | 90° |
| β | 103.091 ± 0.003° |
| γ | 90° |
| Cell volume | 3085.19 ± 0.14 Å3 |
| Cell temperature | 294.05 ± 0.1 K |
| Ambient diffraction temperature | 294.05 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1174 |
| Residual factor for significantly intense reflections | 0.103 |
| Weighted residual factors for significantly intense reflections | 0.3134 |
| Weighted residual factors for all reflections included in the refinement | 0.3425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.438 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515711.cif |
| 225843 | 2019-11-10 | cif/ Adding structures of 4515711 via cif-deposit CGI script. |
4515711.cif |
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Users of the data should acknowledge the original authors of the
structural data.